[(3S,7S)-5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-3-yl]methanol

• ChemBase编号: 535333
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2C[C@]3([C@@H](C2)COc2c(C3)cccc2)CO)cc(n[nH]1)C(C)C
• Canonical SMILES: OC[C@@]12CN(C[C@H]2COc2c(C1)cccc2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H25N3O3/c1-13(2)16-7-17(22-21-16)19(25)23-9-15-10-26-18-6-4-3-5-14(18)8-20(15,11-23)12-24/h3-7,13,15,24H,8-12H2,1-2H3,(H,21,22)/t15-,20-/m0/s1
• InChIKey: NQKXKGIAMJNXAM-YWZLYKJASA-N

名称和登记号

名称

• IUPAC标准名: [(3S,7S)-5-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• IUPAC传统名: [(3S,7S)-5-(5-isopropyl-2H-pyrazole-3-carbonyl)-9-oxa-5-azatricyclo[8.4.0.0^3,^7]tetradeca-1(14),10,12-trien-3-yl]methanol
• 别名: [(3aS*,10aS*)-2-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-2,3,3a,4-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-10a(10H)-yl]methanol

理论计算性质

JChem

• Acid pKa: 9.721926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6473187
• LogD (pH = 7.4): 1.6454297
• Log P: 1.647445
• 摩尔折射率: 99.6724 cm^3
• 极化性: 37.756065 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.27
• LOG S: -2.88
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3